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| SMILES: | O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(C3CC(C)=C)c1cc(ccc1)C |
| InChI: | InChI=1/C20H21NO4/c1-11(2)9-15-20-8-7-14(25-20)16(19(23)24)17(20)18(22)21(15)13-6-4-5-12(3)10-13/h4-8,10,14-17H,1,9H2,2-3H3,(H,23,24)/p-1/t14-,15-,16+,17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.64 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.383 g/mol | logS: -3.84113 | SlogP: 1.36612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140365 | Sterimol/B1: 3.25942 | Sterimol/B2: 4.47785 | Sterimol/B3: 4.64829 | |||
| Sterimol/B4: 7.09643 | Sterimol/L: 13.7884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.625 | Positive charged surface: 322.633 | Negative charged surface: 233.992 | Volume: 325.75 | |||
| Hydrophobic surface: 401.062 | Hydrophilic surface: 155.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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